[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate

C24H27Cl2N5O5 — CID 19296049

About [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate (PubChem CID 19296049) has the molecular formula C24H27Cl2N5O5 and a molecular weight of 536.42 g/mol. Its IUPAC name is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate.

Molecular Properties

• Compound Name: [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
• PubChem CID: 19296049
• Molecular Formula: C24H27Cl2N5O5
• Molecular Weight: 536.42 g/mol
• Exact Mass: 535.14
• IUPAC Name: [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate
• SMILES: COc1ccc(Cl)cc1/C(N)=N/OC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2
• InChI: InChI=1S/C24H27Cl2N5O5/c1-13-20(26)22(31(33)34)28-30(13)24-9-14-5-15(10-24)8-23(7-14,12-24)11-19(32)36-29-21(27)17-6-16(25)3-4-18(17)35-2/h3-4,6,14-15H,5,7-12H2,1-2H3,(H2,27,29)
• InChIKey: UEYMYLBTABSXJW-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 134.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.42
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?

The IUPAC name of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate (CID 19296049) is [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate.

What is the SMILES notation for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?

The canonical SMILES for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate is COc1ccc(Cl)cc1/C(N)=N/OC(=O)CC12CC3CC(C1)CC(n1nc([N+](=O)[O-])c(Cl)c1C)(C3)C2.

What is the InChIKey of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?

The InChIKey is UEYMYLBTABSXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N5O5/c1-13-20(26)22(31(33)34)28-30(13)24-9-14-5-15(10-24)8-23(7-14,12-24)11-19(32)36-29-21(27)17-6-16(25)3-4-18(17)35-2/h3-4,6,14-15H,5,7-12H2,1-2H3,(H2,27,29).

What are the key properties of [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate?

[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate has a molecular weight of 536.42 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 2-[3-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-adamantyl]acetate is sourced from PubChem (CID 19296049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).